5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one

C21H20N2O5S2 — CID 155533590

IUPAC5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one
SMILESCC(C)(C)N1C(=O)C=C(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)S1(=O)=O
InChIInChI=1S/C21H20N2O5S2/c1-21(2,3)23-20(24)13-19(30(23,27)28)17-14-22(18-12-8-7-11-16(17)18)29(25,26)15-9-5-4-6-10-15/h4-14H,1-3H3
InChIKeyGRGRTUINUULRTB-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.19
Rot. Bonds3

About 5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one

5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one (PubChem CID 155533590) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one
PubChem CID155533590
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Name5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one
SMILESCC(C)(C)N1C(=O)C=C(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)S1(=O)=O
InChIInChI=1S/C21H20N2O5S2/c1-21(2,3)23-20(24)13-19(30(23,27)28)17-14-22(18-12-8-7-11-16(17)18)29(25,26)15-9-5-4-6-10-15/h4-14H,1-3H3
InChIKeyGRGRTUINUULRTB-UHFFFAOYSA-N
XLogP3.19
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one?
The IUPAC name of 5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one (CID 155533590) is 5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one.
What is the SMILES notation for 5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one?
The canonical SMILES for 5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one is CC(C)(C)N1C(=O)C=C(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)S1(=O)=O.
What is the InChIKey of 5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one?
The InChIKey is GRGRTUINUULRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-21(2,3)23-20(24)13-19(30(23,27)28)17-14-22(18-12-8-7-11-16(17)18)29(25,26)15-9-5-4-6-10-15/h4-14H,1-3H3.
What are the key properties of 5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one?
5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one has a molecular weight of 444.53 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)indol-3-yl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one is sourced from PubChem (CID 155533590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).